tert-butyl N-benzyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate

C23H31N3O3 — CID 155557418

IUPACtert-butyl N-benzyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate
SMILESCCCNNC(=O)c1ccc(CN(Cc2ccccc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H31N3O3/c1-5-15-24-25-21(27)20-13-11-19(12-14-20)17-26(22(28)29-23(2,3)4)16-18-9-7-6-8-10-18/h6-14,24H,5,15-17H2,1-4H3,(H,25,27)
InChIKeyMVBJZEXEUAHMFY-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.27
Rot. Bonds8

About tert-butyl N-benzyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate

tert-butyl N-benzyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate (PubChem CID 155557418) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate
PubChem CID155557418
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Nametert-butyl N-benzyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate
SMILESCCCNNC(=O)c1ccc(CN(Cc2ccccc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H31N3O3/c1-5-15-24-25-21(27)20-13-11-19(12-14-20)17-26(22(28)29-23(2,3)4)16-18-9-7-6-8-10-18/h6-14,24H,5,15-17H2,1-4H3,(H,25,27)
InChIKeyMVBJZEXEUAHMFY-UHFFFAOYSA-N
XLogP4.27
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Procarbazine
CID 4915
Procarbazine Hydrochloride
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tert-butyl 4-[(benzoylamino)methyl]tetrahydro-1(2H)-pyridinecarboxylate
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N-(2-benzamidoethyl)-4-methylbenzamide
CID 1947346
Tert-butyl 4-(2-benzamidoethyl)piperazine-1-carboxylate hydrochloride
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N-(tert-butyl)-4-ethyl-N'-(4-ethylbenzoyl)benzohydrazide
CID 1020604
N'-benzoyl-N'-tert-butyl-4-ethylbenzohydrazide
CID 10663759
N-cyclopropyl-4'-(hydrazinocarbonyl)-6-methyl-1,1'-biphenyl-3-carboxamide
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CID 15617819

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate (CID 155557418) is tert-butyl N-benzyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate is CCCNNC(=O)c1ccc(CN(Cc2ccccc2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-benzyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate?
The InChIKey is MVBJZEXEUAHMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-5-15-24-25-21(27)20-13-11-19(12-14-20)17-26(22(28)29-23(2,3)4)16-18-9-7-6-8-10-18/h6-14,24H,5,15-17H2,1-4H3,(H,25,27).
What are the key properties of tert-butyl N-benzyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate?
tert-butyl N-benzyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate has a molecular weight of 397.52 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate is sourced from PubChem (CID 155557418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).